#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:39:11 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181684 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/81/7038175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7038175
loop_
_publ_author_name
'Fan, Qi-Jia'
'Zhang, Wen-Ying'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Construction of tetranuclear metallacycles based on half-sandwich Ir, Rh
 fragments and pyridyl-substituted ligands with different coordinate
 vectors.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4534
_journal_page_last               4540
_journal_paper_doi               10.1039/c6dt00171h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C100 H100 F12 Ir4 N12 O12 S4'
_chemical_formula_weight         2786.95
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-25 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.9052(16)
_cell_length_b                   18.9052(16)
_cell_length_c                   16.5315(14)
_cell_measurement_reflns_used    4935
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      2.15
_cell_volume                     5908.5(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41241
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_platon_squeeze_details
; 

 In asymmetric unit of this data, there were disordered 
 solvents which could not be restrained properly. Therefore, 
 SQUEEZE algorithm was used to omit it. 
;
_refine_diff_density_max         4.566
_refine_diff_density_min         -3.124
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6439
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.1951P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.3027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3192
_reflns_number_total             6439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00171h1.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7038175--7038178.cif.'
_cod_original_cell_volume        5908.5(11)
_cod_database_code               7038175
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.836
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.01046(4) 0.83387(3) 0.04941(4) 0.0857(3) Uani 1 1 d . . . . .
N1 N 0.0180(5) 0.8952(5) 0.1526(6) 0.060(2) Uani 1 1 d . . . . .
N2 N -0.0981(8) 0.8570(6) 0.0491(8) 0.083(4) Uani 1 1 d . . . . .
N3 N -0.2548(5) 0.9821(8) 0.3676(9) 0.101(4) Uani 1 1 d . U . . .
C1 C 0.0774(6) 0.9130(7) 0.1901(9) 0.073(4) Uani 1 1 d . . . . .
H1 H 0.1229 0.9043 0.1679 0.088 Uiso 1 1 calc R U . . .
C2 C 0.0670(7) 0.9469(8) 0.2679(10) 0.090(4) Uani 1 1 d . . . . .
H2 H 0.1016 0.9641 0.3047 0.108 Uiso 1 1 calc R U . . .
C3 C -0.0058(7) 0.9480(7) 0.2752(9) 0.078(4) Uani 1 1 d . . . . .
H3 H -0.0316 0.9661 0.3200 0.093 Uiso 1 1 calc R U . . .
C4 C -0.0366(6) 0.9166(6) 0.2027(8) 0.062(3) Uani 1 1 d . . . . .
C5 C -0.1068(7) 0.9105(7) 0.1858(8) 0.066(3) Uani 1 1 d . . . . .
C6 C -0.1365(8) 0.8855(8) 0.1138(10) 0.081(4) Uani 1 1 d . . . . .
C7 C -0.2097(9) 0.8774(11) 0.0948(13) 0.120(7) Uani 1 1 d . . . . .
H7 H -0.2490 0.8889 0.1280 0.144 Uiso 1 1 calc R U . . .
C8 C -0.2110(17) 0.8499(14) 0.0188(15) 0.141(9) Uani 1 1 d . . . . .
H8 H -0.2522 0.8394 -0.0117 0.169 Uiso 1 1 calc R U . . .
C9 C -0.1445(16) 0.8401(9) -0.0056(13) 0.117(7) Uani 1 1 d . . . . .
H9 H -0.1323 0.8226 -0.0576 0.140 Uiso 1 1 calc R U . . .
C10 C -0.2419(8) 1.0218(10) 0.3023(10) 0.096(5) Uani 1 1 d . . . . .
H10 H -0.2653 1.0659 0.2961 0.115 Uiso 1 1 calc R U . . .
C11 C -0.1933(8) 0.9984(10) 0.2418(10) 0.101(5) Uani 1 1 d . . . . .
H11 H -0.1865 1.0264 0.1948 0.121 Uiso 1 1 calc R U . . .
C12 C -0.1556(6) 0.9357(9) 0.2503(9) 0.082(4) Uani 1 1 d . . . . .
C13 C -0.1670(9) 0.8992(11) 0.3196(10) 0.120(6) Uani 1 1 d . U . . .
H13 H -0.1412 0.8571 0.3302 0.144 Uiso 1 1 calc R U . . .
C14 C -0.2169(10) 0.9238(12) 0.3756(13) 0.138(7) Uani 1 1 d . U . . .
H14 H -0.2241 0.8964 0.4231 0.166 Uiso 1 1 calc R U . . .
C15 C 0.0248(8) 0.8580(6) -0.0767(5) 0.086(6) Uani 0.65(3) 1 d G U P A 1
C16 C 0.0836(7) 0.8841(4) -0.0322(6) 0.084(5) Uani 0.65(3) 1 d G U P A 1
C17 C 0.1196(5) 0.8252(4) 0.0020(7) 0.094(5) Uani 0.65(3) 1 d G U P A 1
C18 C 0.0831(5) 0.7627(4) -0.0213(6) 0.102(5) Uani 0.65(3) 1 d G U P A 1
C19 C 0.0244(6) 0.7830(6) -0.0699(5) 0.106(6) Uani 0.65(3) 1 d G U P A 1
C20 C -0.0281(13) 0.9021(9) -0.1230(7) 0.093(9) Uani 0.65(3) 1 d G U P A 1
H20A H -0.0030 0.9326 -0.1615 0.140 Uiso 0.65(3) 1 calc R U P A 1
H20B H -0.0551 0.9315 -0.0851 0.140 Uiso 0.65(3) 1 calc R U P A 1
H20C H -0.0605 0.8710 -0.1525 0.140 Uiso 0.65(3) 1 calc R U P A 1
C21 C 0.1042(10) 0.9609(5) -0.0229(9) 0.091(8) Uani 0.65(3) 1 d G U P A 1
H21A H 0.1356 0.9745 -0.0674 0.136 Uiso 0.65(3) 1 calc R U P A 1
H21B H 0.1288 0.9675 0.0287 0.136 Uiso 0.65(3) 1 calc R U P A 1
H21C H 0.0617 0.9904 -0.0241 0.136 Uiso 0.65(3) 1 calc R U P A 1
C22 C 0.1853(6) 0.8285(6) 0.0541(12) 0.099(8) Uani 0.65(3) 1 d G U P A 1
H22A H 0.1755 0.8068 0.1067 0.148 Uiso 0.65(3) 1 calc R U P A 1
H22B H 0.1991 0.8780 0.0619 0.148 Uiso 0.65(3) 1 calc R U P A 1
H22C H 0.2238 0.8029 0.0273 0.148 Uiso 0.65(3) 1 calc R U P A 1
C23 C 0.1030(8) 0.6880(6) 0.0016(8) 0.149(10) Uani 0.65(3) 1 d G U P A 1
H23A H 0.1359 0.6688 -0.0386 0.223 Uiso 0.65(3) 1 calc R U P A 1
H23B H 0.0603 0.6585 0.0035 0.223 Uiso 0.65(3) 1 calc R U P A 1
H23C H 0.1257 0.6880 0.0549 0.223 Uiso 0.65(3) 1 calc R U P A 1
C24 C -0.0289(8) 0.7335(9) -0.1078(9) 0.176(13) Uani 0.65(3) 1 d G U P A 1
H24A H -0.0582 0.7597 -0.1465 0.264 Uiso 0.65(3) 1 calc R U P A 1
H24B H -0.0591 0.7133 -0.0655 0.264 Uiso 0.65(3) 1 calc R U P A 1
H24C H -0.0040 0.6953 -0.1361 0.264 Uiso 0.65(3) 1 calc R U P A 1
C15' C 0.0478(8) 0.8726(5) -0.0753(5) 0.086(6) Uani 0.35(3) 1 d G . P A 2
C16' C 0.1002(7) 0.8893(4) -0.0160(7) 0.084(5) Uani 0.35(3) 1 d G . P A 2
C17' C 0.1203(5) 0.8251(4) 0.0234(7) 0.094(5) Uani 0.35(3) 1 d G U P A 2
C18' C 0.0803(5) 0.7687(4) -0.0117(6) 0.102(5) Uani 0.35(3) 1 d G . P A 2
C19' C 0.0355(6) 0.7981(6) -0.0726(5) 0.106(6) Uani 0.35(3) 1 d G . P A 2
C20' C 0.0116(14) 0.9249(8) -0.1314(6) 0.072(12) Uani 0.35(3) 1 d G U P A 2
H20D H 0.0051 0.9700 -0.1032 0.108 Uiso 0.35(3) 1 calc R U P A 2
H20E H -0.0346 0.9061 -0.1476 0.108 Uiso 0.35(3) 1 calc R U P A 2
H20F H 0.0409 0.9323 -0.1795 0.108 Uiso 0.35(3) 1 calc R U P A 2
C21' C 0.1294(9) 0.9625(5) 0.0021(10) 0.070(12) Uani 0.35(3) 1 d G U P A 2
H21D H 0.1198 0.9746 0.0587 0.105 Uiso 0.35(3) 1 calc R U P A 2
H21E H 0.1067 0.9972 -0.0334 0.105 Uiso 0.35(3) 1 calc R U P A 2
H21F H 0.1806 0.9628 -0.0074 0.105 Uiso 0.35(3) 1 calc R U P A 2
C22' C 0.1746(8) 0.8180(6) 0.0906(11) 0.140(14) Uani 0.35(3) 1 d G U P A 2
H22D H 0.2220 0.8142 0.0670 0.211 Uiso 0.35(3) 1 calc R U P A 2
H22E H 0.1644 0.7754 0.1225 0.211 Uiso 0.35(3) 1 calc R U P A 2
H22F H 0.1724 0.8597 0.1257 0.211 Uiso 0.35(3) 1 calc R U P A 2
C23' C 0.0847(8) 0.6911(6) 0.0118(8) 0.149(10) Uani 0.35(3) 1 d G . P A 2
H23D H 0.1204 0.6675 -0.0216 0.223 Uiso 0.35(3) 1 calc R U P A 2
H23E H 0.0386 0.6687 0.0032 0.223 Uiso 0.35(3) 1 calc R U P A 2
H23F H 0.0978 0.6872 0.0690 0.223 Uiso 0.35(3) 1 calc R U P A 2
C24' C -0.0161(8) 0.7572(9) -0.1254(8) 0.176(13) Uani 0.35(3) 1 d G . P A 2
H24D H 0.0065 0.7458 -0.1771 0.264 Uiso 0.35(3) 1 calc R U P A 2
H24E H -0.0582 0.7862 -0.1351 0.264 Uiso 0.35(3) 1 calc R U P A 2
H24F H -0.0298 0.7134 -0.0979 0.264 Uiso 0.35(3) 1 calc R U P A 2
S1 S 0.2228(9) 0.6865(9) 0.2839(11) 0.172(6) Uani 0.5 1 d D U P . .
O1 O 0.1952(12) 0.6845(14) 0.2014(12) 0.103(7) Uani 0.5 1 d D U P . .
O2 O 0.2728(13) 0.6288(15) 0.2858(17) 0.139(9) Uani 0.5 1 d D U P . .
O3 O 0.1686(13) 0.6769(16) 0.3373(14) 0.131(9) Uani 0.5 1 d D U P . .
C25 C 0.2689(10) 0.7601(10) 0.2977(11) 0.039(6) Uani 0.5 1 d D U P . .
F1 F 0.2895(16) 0.7666(19) 0.3695(16) 0.197(13) Uani 0.5 1 d D U P . .
F2 F 0.3186(13) 0.7691(14) 0.2384(15) 0.144(8) Uani 0.5 1 d D U P . .
F3 F 0.218(2) 0.804(3) 0.285(3) 0.25(2) Uani 0.5 1 d D U P . .
S2 S 0.4085(12) 0.0510(14) 0.0329(12) 0.210(8) Uani 0.5 1 d D U P . .
O4 O 0.401(3) -0.002(2) -0.025(2) 0.25(2) Uani 0.5 1 d D U P . .
O5 O 0.377(2) 0.119(2) 0.016(3) 0.25(2) Uani 0.5 1 d D U P . .
O6 O 0.4821(17) 0.055(2) 0.053(3) 0.25(2) Uani 0.5 1 d D U P . .
C26 C 0.346(2) 0.012(3) 0.106(3) 0.33(6) Uani 0.5 1 d D U P . .
F4 F 0.2748(19) 0.0158(19) 0.120(2) 0.231(15) Uani 0.5 1 d D U P . .
F5 F 0.364(2) -0.051(2) 0.143(2) 0.256(17) Uani 0.5 1 d D U P . .
F6 F 0.362(3) 0.057(2) 0.167(3) 0.31(2) Uani 0.5 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ir1 C18' 133.8(4) . .
N1 Ir1 N2 87.3(5) . .
C18' Ir1 N2 138.3(5) . .
N1 Ir1 N3 82.9(4) . 7_466
C18' Ir1 N3 93.3(5) . 7_466
N2 Ir1 N3 84.3(5) . 7_466
N1 Ir1 C17' 98.2(4) . .
C18' Ir1 C17' 39.80(17) . .
N2 Ir1 C17' 166.1(4) . .
N3 Ir1 C17' 109.0(5) 7_466 .
N1 Ir1 C15 132.3(4) . .
N2 Ir1 C15 94.4(5) . .
N3 Ir1 C15 144.8(5) 7_466 .
N1 Ir1 C16 103.1(4) . .
N2 Ir1 C16 122.4(4) . .
N3 Ir1 C16 152.6(5) 7_466 .
C15 Ir1 C16 38.58(17) . .
N1 Ir1 C19' 157.3(5) . .
C18' Ir1 C19' 39.18(17) . .
N2 Ir1 C19' 106.0(5) . .
N3 Ir1 C19' 116.1(5) 7_466 .
C17' Ir1 C19' 64.9(2) . .
N1 Ir1 C19 166.4(5) . .
N2 Ir1 C19 101.9(5) . .
N3 Ir1 C19 107.7(5) 7_466 .
C15 Ir1 C19 38.02(17) . .
C16 Ir1 C19 63.6(2) . .
N1 Ir1 C17 105.6(4) . .
N2 Ir1 C17 157.9(4) . .
N3 Ir1 C17 114.6(5) 7_466 .
C15 Ir1 C17 63.6(2) . .
C16 Ir1 C17 37.97(15) . .
C19 Ir1 C17 62.7(2) . .
N1 Ir1 C18 136.2(4) . .
N2 Ir1 C18 136.1(4) . .
N3 Ir1 C18 94.0(5) 7_466 .
C15 Ir1 C18 63.0(2) . .
C16 Ir1 C18 63.0(2) . .
C19 Ir1 C18 37.17(16) . .
C17 Ir1 C18 37.16(15) . .
N1 Ir1 C16' 94.8(4) . .
C18' Ir1 C16' 64.2(2) . .
N2 Ir1 C16' 129.4(4) . .
N3 Ir1 C16' 146.3(5) 7_466 .
C17' Ir1 C16' 37.78(15) . .
C19' Ir1 C16' 62.6(2) . .
C1 N1 C4 106.1(11) . .
C1 N1 Ir1 125.9(8) . .
C4 N1 Ir1 127.3(9) . .
C9 N2 C6 106.0(18) . .
C9 N2 Ir1 127.7(17) . .
C6 N2 Ir1 125.8(10) . .
C14 N3 C10 116.7(14) . .
C14 N3 Ir1 122.3(12) . 8_666
C10 N3 Ir1 121.0(11) . 8_666
N1 C1 C2 114.3(11) . .
C3 C2 C1 102.6(13) . .
C2 C3 C4 108.6(13) . .
C5 C4 N1 125.5(13) . .
C5 C4 C3 126.2(12) . .
N1 C4 C3 108.3(11) . .
C4 C5 C6 126.4(13) . .
C4 C5 C12 115.5(12) . .
C6 C5 C12 118.0(13) . .
C5 C6 N2 124.9(13) . .
C5 C6 C7 127.8(18) . .
N2 C6 C7 107.1(16) . .
C8 C7 C6 105(2) . .
C9 C8 C7 108(2) . .
N2 C9 C8 113(2) . .
N3 C10 C11 120.6(16) . .
C12 C11 C10 121.6(14) . .
C13 C12 C11 115.9(13) . .
C13 C12 C5 122.8(14) . .
C11 C12 C5 121.2(12) . .
C12 C13 C14 119.8(16) . .
N3 C14 C13 125.2(17) . .
C16 C15 C19 108.0 . .
C16 C15 C20 126.0 . .
C19 C15 C20 126.0 . .
C16 C15 Ir1 70.8(3) . .
C19 C15 Ir1 73.3(3) . .
C20 C15 Ir1 121.7(3) . .
C15 C16 C17 108.0 . .
C15 C16 C21 126.0 . .
C17 C16 C21 126.0 . .
C15 C16 Ir1 70.6(3) . .
C17 C16 Ir1 73.3(3) . .
C21 C16 Ir1 121.7(3) . .
C16 C17 C18 108.0 . .
C16 C17 C22 126.0 . .
C18 C17 C22 126.0 . .
C16 C17 Ir1 68.7(3) . .
C18 C17 Ir1 72.8(3) . .
C22 C17 Ir1 124.1(3) . .
C19 C18 C17 108.0 . .
C19 C18 C23 126.0 . .
C17 C18 C23 126.0 . .
C19 C18 Ir1 70.0(3) . .
C17 C18 Ir1 70.1(3) . .
C23 C18 Ir1 125.5(3) . .
C18 C19 C15 108.0 . .
C18 C19 C24 126.0 . .
C15 C19 C24 126.0 . .
C18 C19 Ir1 72.9(3) . .
C15 C19 Ir1 68.7(3) . .
C24 C19 Ir1 124.0(3) . .
C16' C15' C19' 108.0 . .
C16' C15' C20' 126.0 . .
C19' C15' C20' 126.0 . .
C16' C15' Ir1 70.6(3) . .
C19' C15' Ir1 66.9(3) . .
C20' C15' Ir1 128.0(3) . .
C15' C16' C17' 108.0 . .
C15' C16' C21' 126.0 . .
C17' C16' C21' 126.0 . .
C15' C16' Ir1 73.0(3) . .
C17' C16' Ir1 65.7(3) . .
C21' C16' Ir1 126.8(3) . .
C16' C17' C18' 108.0 . .
C16' C17' C22' 126.0 . .
C18' C17' C22' 126.0 . .
C16' C17' Ir1 76.5(3) . .
C18' C17' Ir1 67.9(3) . .
C22' C17' Ir1 121.2(3) . .
C19' C18' C17' 108.0 . .
C19' C18' C23' 126.0 . .
C17' C18' C23' 126.0 . .
C19' C18' Ir1 74.6(3) . .
C17' C18' Ir1 72.3(3) . .
C23' C18' Ir1 119.0(3) . .
C18' C19' C15' 108.0 . .
C18' C19' C24' 126.0 . .
C15' C19' C24' 126.0 . .
C18' C19' Ir1 66.2(3) . .
C15' C19' Ir1 76.0(3) . .
C24' C19' Ir1 123.3(3) . .
C25 S1 F3 73(2) 2_565 2_565
C25 S1 O3 96(2) 2_565 .
F3 S1 O3 139(3) 2_565 .
C25 S1 F2 67.4(15) 2_565 2_565
F3 S1 F2 118(3) 2_565 2_565
O3 S1 F2 90.4(19) . 2_565
C25 S1 O2 129(2) 2_565 .
F3 S1 O2 58(2) 2_565 .
O3 S1 O2 112.2(19) . .
F2 S1 O2 148(2) 2_565 .
C25 S1 O1 106.4(19) 2_565 .
F3 S1 O1 111(3) 2_565 .
O3 S1 O1 109.4(18) . .
F2 S1 O1 45.6(14) 2_565 .
O2 S1 O1 103.7(19) . .
C25 S1 C25 23.3(19) 2_565 .
F3 S1 C25 50(2) 2_565 .
O3 S1 C25 114.6(19) . .
F2 S1 C25 82.0(16) 2_565 .
O2 S1 C25 106.7(18) . .
O1 S1 C25 109.7(16) . .
C25 S1 F1 48.0(15) 2_565 2_565
F3 S1 F1 93(2) 2_565 2_565
O3 S1 F1 54.8(15) . 2_565
F2 S1 F1 93.4(18) 2_565 2_565
O2 S1 F1 118(2) . 2_565
O1 S1 F1 138.4(19) . 2_565
C25 S1 F1 61.0(13) . 2_565
F2 O1 S1 62.9(17) 2_565 .
F3 O2 S1 48.8(18) 2_565 .
S1 O3 F1 74.2(18) . 2_565
S1 O3 C25 35.4(12) . 2_565
F1 O3 C25 43.9(11) 2_565 2_565
C25 C25 S1 126(4) 2_565 2_565
C25 C25 F1 108.7(16) 2_565 .
S1 C25 F1 94(2) 2_565 .
C25 C25 F3 74(3) 2_565 2_565
S1 C25 F3 150(3) 2_565 2_565
F1 C25 F3 101(3) . 2_565
C25 C25 F3 70(4) 2_565 .
S1 C25 F3 57(3) 2_565 .
F1 C25 F3 109(3) . .
F3 C25 F3 138(3) 2_565 .
C25 C25 F2 131.6(15) 2_565 .
S1 C25 F2 67.7(17) 2_565 .
F1 C25 F2 117(2) . .
F3 C25 F2 82(3) 2_565 .
F3 C25 F2 108(2) . .
C25 C25 S1 31(2) 2_565 .
S1 C25 S1 149(2) 2_565 .
F1 C25 S1 112(2) . .
F3 C25 S1 43.0(19) 2_565 .
F3 C25 S1 97(3) . .
F2 C25 S1 111.5(16) . .
C25 C25 F1 44.5(11) 2_565 2_565
S1 C25 F1 122(2) 2_565 2_565
F1 C25 F1 65(2) . 2_565
F3 C25 F1 88(2) 2_565 2_565
F3 C25 F1 80(2) . 2_565
F2 C25 F1 170(2) . 2_565
S1 C25 F1 60.3(13) . 2_565
C25 C25 O3 153(2) 2_565 2_565
S1 C25 O3 48.9(14) 2_565 2_565
F1 C25 O3 52.3(16) . 2_565
F3 C25 O3 125(3) 2_565 2_565
F3 C25 O3 97(3) . 2_565
F2 C25 O3 74.1(15) . 2_565
S1 C25 O3 161.9(19) . 2_565
F1 C25 O3 111.7(17) 2_565 2_565
C25 F1 O3 84(2) . 2_565
C25 F1 F1 71.1(16) . 2_565
O3 F1 F1 143(3) 2_565 2_565
C25 F1 S1 38.3(13) . 2_565
O3 F1 S1 51.1(13) 2_565 2_565
F1 F1 S1 94.4(18) 2_565 2_565
C25 F1 C25 26.9(12) . 2_565
O3 F1 C25 108.7(18) 2_565 2_565
F1 F1 C25 44.4(11) 2_565 2_565
S1 F1 C25 58.7(11) 2_565 2_565
O1 F2 C25 110(3) 2_565 .
O1 F2 S1 71.5(19) 2_565 2_565
C25 F2 S1 44.9(13) . 2_565
O1 F2 F3 142(3) 2_565 2_565
C25 F2 F3 46.4(17) . 2_565
S1 F2 F3 91.3(18) 2_565 2_565
S1 F3 C25 87(3) 2_565 2_565
S1 F3 O2 73(3) 2_565 2_565
C25 F3 O2 158(4) 2_565 2_565
S1 F3 C25 50.6(17) 2_565 .
C25 F3 C25 36.9(19) 2_565 .
O2 F3 C25 123(4) 2_565 .
S1 F3 F2 121(3) 2_565 2_565
C25 F3 F2 52(2) 2_565 2_565
O2 F3 F2 149(3) 2_565 2_565
C25 F3 F2 81(3) . 2_565
O4 S2 O6 107(3) . .
O4 S2 O5 118(3) . .
O6 S2 O5 113(3) . .
O4 S2 C26 95(3) . .
O6 S2 C26 119(3) . .
O5 S2 C26 103(3) . .
F6 C26 F4 93(3) . .
F6 C26 F5 99(3) . .
F4 C26 F5 103(3) . .
F6 C26 S2 95(4) . .
F4 C26 S2 136(4) . .
F5 C26 S2 118(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 2.068(10) .
Ir1 C18' 2.069(9) .
Ir1 N2 2.098(15) .
Ir1 N3 2.098(12) 7_466
Ir1 C17' 2.127(9) .
Ir1 C15 2.151(8) .
Ir1 C16 2.152(8) .
Ir1 C19' 2.180(8) .
Ir1 C19 2.211(9) .
Ir1 C17 2.214(8) .
Ir1 C18 2.249(9) .
Ir1 C16' 2.268(8) .
N1 C1 1.326(16) .
N1 C4 1.383(14) .
N2 C9 1.30(2) .
N2 C6 1.40(2) .
N3 C14 1.32(2) .
N3 C10 1.336(19) .
N3 Ir1 2.098(12) 8_666
C1 C2 1.45(2) .
C2 C3 1.383(18) .
C3 C4 1.459(19) .
C4 C5 1.362(17) .
C5 C6 1.40(2) .
C5 C12 1.488(18) .
C6 C7 1.43(2) .
C7 C8 1.36(3) .
C8 C9 1.33(3) .
C10 C11 1.43(2) .
C11 C12 1.39(2) .
C12 C13 1.355(19) .
C13 C14 1.40(2) .
C15 C16 1.422(4) .
C15 C19 1.422(4) .
C15 C20 1.511(5) .
C16 C17 1.422(4) .
C16 C21 1.512(5) .
C17 C18 1.422(4) .
C17 C22 1.511(5) .
C18 C19 1.422(4) .
C18 C23 1.511(5) .
C19 C24 1.511(5) .
C15' C16' 1.428(4) .
C15' C19' 1.429(4) .
C15' C20' 1.519(5) .
C16' C17' 1.429(4) .
C16' C21' 1.519(5) .
C17' C18' 1.429(4) .
C17' C22' 1.519(5) .
C18' C19' 1.429(4) .
C18' C23' 1.519(5) .
C19' C24' 1.519(5) .
S1 C25 1.05(3) 2_565
S1 F3 1.13(4) 2_565
S1 O3 1.36(2) .
S1 F2 1.37(3) 2_565
S1 O2 1.44(2) .
S1 O1 1.46(2) .
S1 C25 1.66(2) .
S1 F1 1.69(3) 2_565
O1 F2 1.10(3) 2_565
O2 F3 1.27(5) 2_565
O3 F1 1.43(4) 2_565
O3 C25 1.80(3) 2_565
C25 C25 0.81(3) 2_565
C25 S1 1.05(3) 2_565
C25 F1 1.26(2) .
C25 F3 1.26(5) 2_565
C25 F3 1.29(3) .
C25 F2 1.37(2) .
C25 F1 1.70(3) 2_565
C25 O3 1.80(3) 2_565
F1 O3 1.43(4) 2_565
F1 F1 1.62(6) 2_565
F1 S1 1.69(3) 2_565
F1 C25 1.70(3) 2_565
F2 O1 1.10(3) 2_565
F2 S1 1.37(3) 2_565
F2 F3 1.73(5) 2_565
F3 S1 1.13(4) 2_565
F3 C25 1.26(5) 2_565
F3 O2 1.27(5) 2_565
F3 F2 1.73(5) 2_565
S2 O4 1.40(2) .
S2 O6 1.43(3) .
S2 O5 1.45(2) .
S2 C26 1.84(3) .
C26 F6 1.35(3) .
C26 F4 1.37(3) .
C26 F5 1.37(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 N1 C1 C2 0.5(15) . .
Ir1 N1 C1 C2 -170.8(9) . .
N1 C1 C2 C3 0.3(16) . .
C1 C2 C3 C4 -1.0(15) . .
C1 N1 C4 C5 177.6(12) . .
Ir1 N1 C4 C5 -11.3(16) . .
C1 N1 C4 C3 -1.1(13) . .
Ir1 N1 C4 C3 170.1(8) . .
C2 C3 C4 C5 -177.3(12) . .
C2 C3 C4 N1 1.4(14) . .
N1 C4 C5 C6 -4(2) . .
C3 C4 C5 C6 174.7(13) . .
N1 C4 C5 C12 178.4(11) . .
C3 C4 C5 C12 -3.1(18) . .
C4 C5 C6 N2 5(2) . .
C12 C5 C6 N2 -176.8(12) . .
C4 C5 C6 C7 178.9(14) . .
C12 C5 C6 C7 -3(2) . .
C9 N2 C6 C5 180.0(13) . .
Ir1 N2 C6 C5 7.7(18) . .
C9 N2 C6 C7 5.4(16) . .
Ir1 N2 C6 C7 -166.9(10) . .
C5 C6 C7 C8 -178.7(16) . .
N2 C6 C7 C8 -4.2(19) . .
C6 C7 C8 C9 2(2) . .
C6 N2 C9 C8 -5(2) . .
Ir1 N2 C9 C8 167.5(14) . .
C7 C8 C9 N2 2(3) . .
C14 N3 C10 C11 5(3) . .
Ir1 N3 C10 C11 -173.5(12) 8_666 .
N3 C10 C11 C12 -3(3) . .
C10 C11 C12 C13 -1(3) . .
C10 C11 C12 C5 178.0(14) . .
C4 C5 C12 C13 -74(2) . .
C6 C5 C12 C13 108.0(19) . .
C4 C5 C12 C11 107.0(16) . .
C6 C5 C12 C11 -71.1(18) . .
C11 C12 C13 C14 3(3) . .
C5 C12 C13 C14 -176.1(18) . .
C10 N3 C14 C13 -3(3) . .
Ir1 N3 C14 C13 175.2(18) 8_666 .
C12 C13 C14 N3 -1(4) . .
C19 C15 C16 C17 0.0 . .
C20 C15 C16 C17 180.0 . .
Ir1 C15 C16 C17 64.3(3) . .
C19 C15 C16 C21 180.0 . .
C20 C15 C16 C21 0.0 . .
Ir1 C15 C16 C21 -115.7(3) . .
C19 C15 C16 Ir1 -64.3(3) . .
C20 C15 C16 Ir1 115.7(3) . .
C15 C16 C17 C18 0.0 . .
C21 C16 C17 C18 180.0 . .
Ir1 C16 C17 C18 62.5(3) . .
C15 C16 C17 C22 180.0 . .
C21 C16 C17 C22 0.0 . .
Ir1 C16 C17 C22 -117.5(3) . .
C15 C16 C17 Ir1 -62.5(3) . .
C21 C16 C17 Ir1 117.5(3) . .
C16 C17 C18 C19 0.0 . .
C22 C17 C18 C19 -180.0 . .
Ir1 C17 C18 C19 60.0(3) . .
C16 C17 C18 C23 180.0 . .
C22 C17 C18 C23 0.0 . .
Ir1 C17 C18 C23 -120.1(3) . .
C16 C17 C18 Ir1 -59.9(3) . .
C22 C17 C18 Ir1 120.1(3) . .
C17 C18 C19 C15 0.0 . .
C23 C18 C19 C15 180.0 . .
Ir1 C18 C19 C15 60.0(3) . .
C17 C18 C19 C24 -180.0 . .
C23 C18 C19 C24 0.0 . .
Ir1 C18 C19 C24 -120.0(3) . .
C17 C18 C19 Ir1 -60.0(3) . .
C23 C18 C19 Ir1 120.0(3) . .
C16 C15 C19 C18 0.0 . .
C20 C15 C19 C18 -180.0 . .
Ir1 C15 C19 C18 -62.7(3) . .
C16 C15 C19 C24 180.0 . .
C20 C15 C19 C24 0.0 . .
Ir1 C15 C19 C24 117.3(3) . .
C16 C15 C19 Ir1 62.7(3) . .
C20 C15 C19 Ir1 -117.3(3) . .
C19' C15' C16' C17' 0.0 . .
C20' C15' C16' C17' 180.0 . .
Ir1 C15' C16' C17' 56.5(3) . .
C19' C15' C16' C21' 180.0 . .
C20' C15' C16' C21' 0.0 . .
Ir1 C15' C16' C21' -123.5(3) . .
C19' C15' C16' Ir1 -56.5(3) . .
C20' C15' C16' Ir1 123.4(3) . .
C15' C16' C17' C18' 0.0 . .
C21' C16' C17' C18' -180.0 . .
Ir1 C16' C17' C18' 61.0(3) . .
C15' C16' C17' C22' 180.0 . .
C21' C16' C17' C22' 0.0 . .
Ir1 C16' C17' C22' -119.0(3) . .
C15' C16' C17' Ir1 -61.0(3) . .
C21' C16' C17' Ir1 119.0(3) . .
C16' C17' C18' C19' 0.0 . .
C22' C17' C18' C19' -180.0 . .
Ir1 C17' C18' C19' 66.6(3) . .
C16' C17' C18' C23' 180.0 . .
C22' C17' C18' C23' 0.0 . .
Ir1 C17' C18' C23' -113.4(3) . .
C16' C17' C18' Ir1 -66.6(3) . .
C22' C17' C18' Ir1 113.4(3) . .
C17' C18' C19' C15' 0.0 . .
C23' C18' C19' C15' -180.0 . .
Ir1 C18' C19' C15' 65.1(3) . .
C17' C18' C19' C24' -180.0 . .
C23' C18' C19' C24' 0.0 . .
Ir1 C18' C19' C24' -114.9(3) . .
C17' C18' C19' Ir1 -65.1(3) . .
C23' C18' C19' Ir1 114.9(3) . .
C16' C15' C19' C18' 0.0 . .
C20' C15' C19' C18' -180.0 . .
Ir1 C15' C19' C18' -58.8(3) . .
C16' C15' C19' C24' 180.0 . .
C20' C15' C19' C24' 0.0 . .
Ir1 C15' C19' C24' 121.2(3) . .
C16' C15' C19' Ir1 58.8(3) . .
C20' C15' C19' Ir1 -121.2(3) . .
C25 S1 O1 F2 -32(2) 2_565 2_565
F3 S1 O1 F2 -109(3) 2_565 2_565
O3 S1 O1 F2 70(3) . 2_565
O2 S1 O1 F2 -170(2) . 2_565
C25 S1 O1 F2 -56(2) . 2_565
F1 S1 O1 F2 12(3) 2_565 2_565
C25 S1 O2 F3 -17(3) 2_565 2_565
O3 S1 O2 F3 -135(4) . 2_565
F2 S1 O2 F3 93(5) 2_565 2_565
O1 S1 O2 F3 107(3) . 2_565
C25 S1 O2 F3 -9(3) . 2_565
F1 S1 O2 F3 -74(3) 2_565 2_565
C25 S1 O3 F1 -27(2) 2_565 2_565
F3 S1 O3 F1 44(5) 2_565 2_565
F2 S1 O3 F1 -94(2) 2_565 2_565
O2 S1 O3 F1 109(2) . 2_565
O1 S1 O3 F1 -136(2) . 2_565
C25 S1 O3 F1 -12(2) . 2_565
F3 S1 O3 C25 70(4) 2_565 2_565
F2 S1 O3 C25 -67.3(16) 2_565 2_565
O2 S1 O3 C25 136(3) . 2_565
O1 S1 O3 C25 -110(2) . 2_565
C25 S1 O3 C25 14.1(15) . 2_565
F1 S1 O3 C25 27(2) 2_565 2_565
F3 S1 C25 C25 -173(4) 2_565 2_565
O3 S1 C25 C25 -38(2) . 2_565
F2 S1 C25 C25 49(2) 2_565 2_565
O2 S1 C25 C25 -163(3) . 2_565
O1 S1 C25 C25 86(2) . 2_565
F1 S1 C25 C25 -50(2) 2_565 2_565
C25 S1 C25 S1 -55(5) 2_565 2_565
F3 S1 C25 S1 132(4) 2_565 2_565
O3 S1 C25 S1 -93(4) . 2_565
F2 S1 C25 S1 -6(4) 2_565 2_565
O2 S1 C25 S1 142(3) . 2_565
O1 S1 C25 S1 31(4) . 2_565
F1 S1 C25 S1 -105(4) 2_565 2_565
C25 S1 C25 F1 90(2) 2_565 .
F3 S1 C25 F1 -83(4) 2_565 .
O3 S1 C25 F1 52(3) . .
F2 S1 C25 F1 138(3) 2_565 .
O2 S1 C25 F1 -73(3) . .
O1 S1 C25 F1 175(2) . .
F1 S1 C25 F1 40(3) 2_565 .
C25 S1 C25 F3 173(4) 2_565 2_565
O3 S1 C25 F3 135(4) . 2_565
F2 S1 C25 F3 -139(4) 2_565 2_565
O2 S1 C25 F3 10(3) . 2_565
O1 S1 C25 F3 -102(3) . 2_565
F1 S1 C25 F3 123(3) 2_565 2_565
C25 S1 C25 F3 -25(3) 2_565 .
F3 S1 C25 F3 163(5) 2_565 .
O3 S1 C25 F3 -62(3) . .
F2 S1 C25 F3 24(2) 2_565 .
O2 S1 C25 F3 173(2) . .
O1 S1 C25 F3 61(2) . .
F1 S1 C25 F3 -74(2) 2_565 .
C25 S1 C25 F2 -137(3) 2_565 .
F3 S1 C25 F2 50(4) 2_565 .
O3 S1 C25 F2 -175(2) . .
F2 S1 C25 F2 -88(3) 2_565 .
O2 S1 C25 F2 60(2) . .
O1 S1 C25 F2 -52(3) . .
F1 S1 C25 F2 173(3) 2_565 .
C25 S1 C25 F1 50(2) 2_565 2_565
F3 S1 C25 F1 -123(3) 2_565 2_565
O3 S1 C25 F1 12(2) . 2_565
F2 S1 C25 F1 98(2) 2_565 2_565
O2 S1 C25 F1 -113(2) . 2_565
O1 S1 C25 F1 135(2) . 2_565
C25 S1 C25 O3 118(4) 2_565 2_565
F3 S1 C25 O3 -55(6) 2_565 2_565
O3 S1 C25 O3 80(6) . 2_565
F2 S1 C25 O3 167(5) 2_565 2_565
O2 S1 C25 O3 -45(5) . 2_565
O1 S1 C25 O3 -157(5) . 2_565
F1 S1 C25 O3 68(5) 2_565 2_565
C25 C25 F1 O3 -158(4) 2_565 2_565
S1 C25 F1 O3 -28(2) 2_565 2_565
F3 C25 F1 O3 126(3) 2_565 2_565
F3 C25 F1 O3 -84(3) . 2_565
F2 C25 F1 O3 39(3) . 2_565
S1 C25 F1 O3 169.3(18) . 2_565
F1 C25 F1 O3 -152(4) 2_565 2_565
C25 C25 F1 F1 -6(4) 2_565 2_565
S1 C25 F1 F1 124(3) 2_565 2_565
F3 C25 F1 F1 -82(3) 2_565 2_565
F3 C25 F1 F1 68(3) . 2_565
F2 C25 F1 F1 -169(3) . 2_565
S1 C25 F1 F1 -38(3) . 2_565
O3 C25 F1 F1 152(4) 2_565 2_565
C25 C25 F1 S1 -130(5) 2_565 2_565
F3 C25 F1 S1 154(3) 2_565 2_565
F3 C25 F1 S1 -56(3) . 2_565
F2 C25 F1 S1 67(2) . 2_565
S1 C25 F1 S1 -163(2) . 2_565
F1 C25 F1 S1 -124(3) 2_565 2_565
O3 C25 F1 S1 28(2) 2_565 2_565
S1 C25 F1 C25 130(5) 2_565 2_565
F3 C25 F1 C25 -76(4) 2_565 2_565
F3 C25 F1 C25 74(4) . 2_565
F2 C25 F1 C25 -163(5) . 2_565
S1 C25 F1 C25 -33(3) . 2_565
F1 C25 F1 C25 6(4) 2_565 2_565
O3 C25 F1 C25 158(4) 2_565 2_565
C25 C25 F2 O1 85(5) 2_565 2_565
S1 C25 F2 O1 -34(2) 2_565 2_565
F1 C25 F2 O1 -116(3) . 2_565
F3 C25 F2 O1 145(3) 2_565 2_565
F3 C25 F2 O1 7(4) . 2_565
S1 C25 F2 O1 113(3) . 2_565
F1 C25 F2 O1 149(10) 2_565 2_565
O3 C25 F2 O1 -85(2) 2_565 2_565
C25 C25 F2 S1 119(6) 2_565 2_565
F1 C25 F2 S1 -83(3) . 2_565
F3 C25 F2 S1 179(3) 2_565 2_565
F3 C25 F2 S1 41(3) . 2_565
S1 C25 F2 S1 147(3) . 2_565
F1 C25 F2 S1 -178(12) 2_565 2_565
O3 C25 F2 S1 -51.6(15) 2_565 2_565
C25 C25 F2 F3 -60(5) 2_565 2_565
S1 C25 F2 F3 -179(3) 2_565 2_565
F1 C25 F2 F3 99(3) . 2_565
F3 C25 F2 F3 -138(3) . 2_565
S1 C25 F2 F3 -32(2) . 2_565
F1 C25 F2 F3 4(11) 2_565 2_565
O3 C25 F2 F3 130(3) 2_565 2_565
C25 C25 F3 S1 -175(3) 2_565 2_565
F1 C25 F3 S1 82(3) . 2_565
F3 C25 F3 S1 -144(4) 2_565 2_565
F2 C25 F3 S1 -46(3) . 2_565
S1 C25 F3 S1 -162(3) . 2_565
F1 C25 F3 S1 140(2) 2_565 2_565
O3 C25 F3 S1 29(2) 2_565 2_565
S1 C25 F3 C25 175(3) 2_565 2_565
F1 C25 F3 C25 -103(2) . 2_565
F3 C25 F3 C25 30(5) 2_565 2_565
F2 C25 F3 C25 128.6(17) . 2_565
S1 C25 F3 C25 13.1(16) . 2_565
F1 C25 F3 C25 -45.0(14) 2_565 2_565
O3 C25 F3 C25 -155.8(12) 2_565 2_565
C25 C25 F3 O2 169(5) 2_565 2_565
S1 C25 F3 O2 -16(3) 2_565 2_565
F1 C25 F3 O2 65(5) . 2_565
F3 C25 F3 O2 -161(2) 2_565 2_565
F2 C25 F3 O2 -62(5) . 2_565
S1 C25 F3 O2 -178(4) . 2_565
F1 C25 F3 O2 124(4) 2_565 2_565
O3 C25 F3 O2 13(4) 2_565 2_565
C25 C25 F3 F2 -32.2(13) 2_565 2_565
S1 C25 F3 F2 143(3) 2_565 2_565
F1 C25 F3 F2 -136(2) . 2_565
F3 C25 F3 F2 -2(6) 2_565 2_565
F2 C25 F3 F2 96(3) . 2_565
S1 C25 F3 F2 -19.1(18) . 2_565
F1 C25 F3 F2 -77.1(18) 2_565 2_565
O3 C25 F3 F2 172.0(17) 2_565 2_565
O4 S2 C26 F6 171(4) . .
O6 S2 C26 F6 58(4) . .
O5 S2 C26 F6 -69(4) . .
O4 S2 C26 F4 -89(6) . .
O6 S2 C26 F4 157(5) . .
O5 S2 C26 F4 31(6) . .
O4 S2 C26 F5 68(5) . .
O6 S2 C26 F5 -45(5) . .
O5 S2 C26 F5 -172(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 0.250 0.250 148.8 69.4
2 0.750 0.750 0.250 39.1 9.5
3 0.750 0.750 0.750 148.9 78.9
4 0.250 0.250 0.750 39.1 14.7
